1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

C30H37ClF2N4O4S — CID 142677132

IUPAC1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
SMILESCCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1c(F)cccc1F.Cl
InChIInChI=1S/C30H36F2N4O4S.ClH/c1-3-4-18-36(29-27(31)6-5-7-28(29)32)30(37)33-23-16-19-35(20-17-23)21-22-8-12-25(13-9-22)40-26-14-10-24(11-15-26)34-41(2,38)39;/h5-15,23,34H,3-4,16-21H2,1-2H3,(H,33,37);1H
InChIKeyJNBAPSGZIFCOKJ-UHFFFAOYSA-N
MW623.17 g/mol
LogP6.53
Rot. Bonds11

About 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 142677132) has the molecular formula C30H37ClF2N4O4S and a molecular weight of 623.17 g/mol. Its IUPAC name is 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
PubChem CID142677132
Molecular FormulaC30H37ClF2N4O4S
Molecular Weight623.17 g/mol
Exact Mass622.22
IUPAC Name1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
SMILESCCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1c(F)cccc1F.Cl
InChIInChI=1S/C30H36F2N4O4S.ClH/c1-3-4-18-36(29-27(31)6-5-7-28(29)32)30(37)33-23-16-19-35(20-17-23)21-22-8-12-25(13-9-22)40-26-14-10-24(11-15-26)34-41(2,38)39;/h5-15,23,34H,3-4,16-21H2,1-2H3,(H,33,37);1H
InChIKeyJNBAPSGZIFCOKJ-UHFFFAOYSA-N
XLogP6.53
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.17
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676694
1-butyl-1-(3-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676654
1-butyl-1-(4-fluoro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142676777
1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677054
1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142677055
1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676736
1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142676685
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
CID 142676971
1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677058
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride
CID 141226491

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
The IUPAC name of 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (CID 142677132) is 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.
What is the SMILES notation for 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
The canonical SMILES for 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is CCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1c(F)cccc1F.Cl.
What is the InChIKey of 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
The InChIKey is JNBAPSGZIFCOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O4S.ClH/c1-3-4-18-36(29-27(31)6-5-7-28(29)32)30(37)33-23-16-19-35(20-17-23)21-22-8-12-25(13-9-22)40-26-14-10-24(11-15-26)34-41(2,38)39;/h5-15,23,34H,3-4,16-21H2,1-2H3,(H,33,37);1H.
What are the key properties of 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 623.17 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 142677132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).